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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-167.434595
Energy at 298.15K
HF Energy	-167.303880
Nuclear repulsion energy	58.751583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3558	3558	213.24	33.82	0.23	0.37
2	Σ	2175	2175	190.02	9.34	0.19	0.31
3	Σ	1103	1103	56.07	19.19	0.34	0.51
4	Π	530	530	0.56	0.47	0.75	0.86
4	Π	530	530	0.56	0.47	0.75	0.86
5	Π	496	496	115.84	2.42	0.75	0.86
5	Π	496	496	115.84	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.222
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.213
H4	0.000	0.000	-2.270

	O1	N2	C3	H4
O1		1.2552	2.4349	3.4925
N2	1.2552		1.1797	2.2373
C3	2.4349	1.1797		1.0576
H4	3.4925	2.2373	1.0576

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-167.434594
Energy at 298.15K	-167.435343
HF Energy	-167.303890
Nuclear repulsion energy	58.742016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3557	213.33
2	A'	2174	2174	189.65
3	A'	1101	1101	56.22
4	A'	530	530	0.65
5	A'	497	497	115.65
6	A"	521	521	24.05

Atom	x (Å)	y (Å)
O1	-0.003	-1.222
N2	0.000	0.033
C3	0.003	1.213
H4	0.006	2.270

	O1	N2	C3	H4
O1		1.2557	2.4352	3.4929
N2	1.2557		1.1795	2.2372
C3	2.4352	1.1795		1.0576
H4	3.4929	2.2372	1.0576